methyl 2-(4-bromophenyl)-2-[(2-methoxyethyl)amino]propanoate

• ChemBase ID: 277833
• Molecular Formular: C13H18BrNO3
• Molecular Mass: 316.19092
• Monoisotopic Mass: 315.04700544
• SMILES: C(C(=O)OC)(c1ccc(cc1)Br)(NCCOC)C
• Canonical SMILES: COC(=O)C(c1ccc(cc1)Br)(NCCOC)C
• InChI: InChI=1S/C13H18BrNO3/c1-13(12(16)18-3,15-8-9-17-2)10-4-6-11(14)7-5-10/h4-7,15H,8-9H2,1-3H3
• InChIKey: MBZPQVLTDDDOHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-bromophenyl)-2-[(2-methoxyethyl)amino]propanoate
• IUPAC Traditional name: methyl 2-(4-bromophenyl)-2-[(2-methoxyethyl)amino]propanoate
• Synonyms: methyl 2-(4-bromophenyl)-2-[(2-methoxyethyl)amino]propanoate

Database IDs

• MDL Number: MFCD17356844
• PubChem SID: 164333743
• PubChem CID: 53619935

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2876453
• LogD (pH = 7.4): 2.5180767
• Log P: 2.5219712
• Molar Refractivity: 73.2846 cm^3
• Polarizability: 29.001257 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.644

Product Information

• Purity: 95%